PubChemLite - Schembl6793262 (C22H13NO6S2)

Structural Information

Molecular Formula

SMILES

C1OC2=C(O1)C=C(C=C2)C3=CC=C(O3)C=C4C(=O)N(C(=S)S4)C5=CC=C(C=C5)C(=O)O

InChI

InChI=1S/C22H13NO6S2/c24-20-19(31-22(30)23(20)14-4-1-12(2-5-14)21(25)26)10-15-6-8-16(29-15)13-3-7-17-18(9-13)28-11-27-17/h1-10H,11H2,(H,25,26)

InChIKey

HOXMDINDDVBZAY-UHFFFAOYSA-N

Compound name

4-[5-[[5-(1,3-benzodioxol-5-yl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	452.02571	204.0
[M+Na]+	474.00765	214.6
[M-H]-	450.01115	219.0
[M+NH4]+	469.05225	214.8
[M+K]+	489.98159	212.6
[M+H-H2O]+	434.01569	202.8
[M+HCOO]-	496.01663	213.6
[M+CH3COO]-	510.03228	214.7
[M+Na-2H]-	471.99310	198.2
[M]+	451.01788	210.5
[M]-	451.01898	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.02571

204.0

[M+Na]+

474.00765

214.6

[M-H]-

450.01115

219.0

[M+NH4]+

469.05225

214.8

[M+K]+

489.98159

212.6

[M+H-H2O]+

434.01569

202.8

[M+HCOO]-

496.01663

213.6

[M+CH3COO]-

510.03228

214.7

[M+Na-2H]-

471.99310

198.2

[M]+

451.01788

210.5

[M]-

451.01898

210.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl6793262

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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